4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 767784
• 分子式: C18H30ClN5O
• 平均质量: 367.9167
• 单一同位素质量: 367.21388829
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CCc1nn(c(c1CN1CCN(C2(C1)CCC(=O)N(CC2)C)C)Cl)C
• InChI: InChI=1S/C18H30ClN5O/c1-5-15-14(17(19)23(4)20-15)12-24-11-10-22(3)18(13-24)7-6-16(25)21(2)9-8-18/h5-13H2,1-4H3
• InChIKey: FENBTFILDBXSIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1392725
• LogD (pH = 7.4): -0.42162338
• Log P: 0.8566209
• 摩尔折射率: 113.1893 cm^3
• 极化性: 39.317665 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.83
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3